mln_an

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File	Description	Size	Format	Retrieve
mln_an.in		709 B	Gaussian Input format	Download
output.cml		151.92 kB	Chemical Markup Language	Download

Referenced by:

Manuscript title: Designing Heterolytic and Homolytic Bond Scission in Diarylmethane Mechanophores

Full metadata record

DC Field	Value	Language
dc.contributor.author	García-Padilla, Eduardo	-
dc.date.accessioned	2024-08-28T10:01:39Z	-
dc.date.available	2026-08-10T11:52:30Z	-
dc.date.created	2024-08-28T12:01:38.053182+02:00	-
dc.date.issued	2024-08-28T12:01:38.053182+02:00	-
dc.identifier.uri	https://iochem-bd.iciq.es/browse/handle/100/93354	-
dc.description	mln_an	-
dc.publisher	Institute of Chemical Research of Catalonia	-
dc.relation	Original title: Designing Heterolytic and Homolytic Bond Scission in Diarylmethane Mechanophores	*
dc.relation.ispartof	http://dx.doi.org/10.19061/iochem-bd-1-342	-
dc.rights	CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2024	-
dc.rights.uri	http://creativecommons.org/licenses/by/4.0/	-
dc.subject	Fluorescence	-
dc.subject	Mechanochemistry	-
dc.title	mln_an	-
dc.type	dataset	-
dc.date.updated	2024-08-28T10:01:39Z	-
cml.program.name	Gaussian	en
cml.program.version	09	en
cml.program.other	EM64L-G09RevD.01	en
cml.method	RB3LYP	en
cml.basisset	6-31G(D)	en
cml.multiplicity	1	en
cml.spintype	Restricted	en
cml.shelltype	Closed	en
cml.charge	-1	en
cml.energy.value	-263.822641895	en
cml.energy.units	Eh	en
cml.formula.generic	C4H3N2	en
cml.calculationtype	Geometry optimization Minimum	en
cml.hassolvent	true	en
cml.hasvibrationalfrequencies	true	en
cml.numberofjobs	2	en
cml.hasmolecularorbitals	false	en
Appears in Collections:	DiarylmechanophoreFluorescence - DOI: 10.19061/iochem-bd-1-342

Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/93354

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